methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate

C27H23N3O2 — CID 141254418

IUPACmethyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)n(Cc2ccccc2)n1
InChIInChI=1S/C27H23N3O2/c1-32-27(31)24-16-26(30(28-24)18-21-12-6-3-7-13-21)23-19-29(17-20-10-4-2-5-11-20)25-15-9-8-14-22(23)25/h2-16,19H,17-18H2,1H3
InChIKeyZBCBEURDYGPFLO-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.39
Rot. Bonds6

About methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate

methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate (PubChem CID 141254418) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate
PubChem CID141254418
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Namemethyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)n(Cc2ccccc2)n1
InChIInChI=1S/C27H23N3O2/c1-32-27(31)24-16-26(30(28-24)18-21-12-6-3-7-13-21)23-19-29(17-20-10-4-2-5-11-20)25-15-9-8-14-22(23)25/h2-16,19H,17-18H2,1H3
InChIKeyZBCBEURDYGPFLO-UHFFFAOYSA-N
XLogP5.39
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzyl-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
CID 141254425
ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 141254427
1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid
CID 141254377
sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate
CID 141254414
1-benzyl-5-phenylpyrazole-3-carbohydrazide
CID 91871673
5-(1-benzylindol-3-yl)-1,2-oxazole-3-carboxylic acid
CID 15958516
1-benzyl-3-(3,5-dimethoxyphenyl)indole
CID 66552988
methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 145427559
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
5-benzyl-2-(pyridin-4-ylmethyl)pyrazolo[4,3-c]quinolin-3-one
CID 118724594
methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate
CID 86598366

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate (CID 141254418) is methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)n(Cc2ccccc2)n1.
What is the InChIKey of methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate?
The InChIKey is ZBCBEURDYGPFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-32-27(31)24-16-26(30(28-24)18-21-12-6-3-7-13-21)23-19-29(17-20-10-4-2-5-11-20)25-15-9-8-14-22(23)25/h2-16,19H,17-18H2,1H3.
What are the key properties of methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate?
methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 141254418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).